(8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one

C16H19NO3 — CID 44603890

IUPAC(8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one
SMILESC[C@H]1CC=CC(=O)[C@@H]1C(=O)C1=CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C16H19NO3/c1-10-4-2-6-13(18)15(10)16(20)11-5-3-9-17-12(11)7-8-14(17)19/h2,5-6,10,12,15H,3-4,7-9H2,1H3/t10-,12-,15+/m0/s1
InChIKeyHITGMMHSQLYZNK-ITDIGPHOSA-N
MW273.33 g/mol
LogP1.66
Rot. Bonds2

About (8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one

(8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one (PubChem CID 44603890) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one
PubChem CID44603890
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one
SMILESC[C@H]1CC=CC(=O)[C@@H]1C(=O)C1=CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C16H19NO3/c1-10-4-2-6-13(18)15(10)16(20)11-5-3-9-17-12(11)7-8-14(17)19/h2,5-6,10,12,15H,3-4,7-9H2,1H3/t10-,12-,15+/m0/s1
InChIKeyHITGMMHSQLYZNK-ITDIGPHOSA-N
XLogP1.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The IUPAC name of (8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one (CID 44603890) is (8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one.
What is the SMILES notation for (8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The canonical SMILES for (8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one is C[C@H]1CC=CC(=O)[C@@H]1C(=O)C1=CCCN2C(=O)CC[C@@H]12.
What is the InChIKey of (8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The InChIKey is HITGMMHSQLYZNK-ITDIGPHOSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-4-2-6-13(18)15(10)16(20)11-5-3-9-17-12(11)7-8-14(17)19/h2,5-6,10,12,15H,3-4,7-9H2,1H3/t10-,12-,15+/m0/s1.
What are the key properties of (8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
(8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one has a molecular weight of 273.33 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one is sourced from PubChem (CID 44603890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).